[(2-chloro-5,7-dimethylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 62447
• Molecular Formular: C17H17ClN2S
• Molecular Mass: 316.84828
• Monoisotopic Mass: 316.08009723
• SMILES: n1c2c(cc(c1Cl)CNCc1sccc1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(c(c2)CNCc1cccs1)Cl
• InChI: InChI=1S/C17H17ClN2S/c1-11-6-12(2)15-8-13(17(18)20-16(15)7-11)9-19-10-14-4-3-5-21-14/h3-8,19H,9-10H2,1-2H3
• InChIKey: IZPZECSNVCMTOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [(2-chloro-5,7-dimethylquinolin-3-yl)methyl](thiophen-2-ylmethyl)amine
• Synonyms: (2-Chloro-5,7-dimethyl-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amine

Database IDs

• MDL Number: MFCD08899067
• PubChem SID: 162028186
• PubChem CID: 18524378

CALCULATED PROPERTIES

• Log P: 5.1776686
• Molar Refractivity: 90.6783 cm^3
• Polarizability: 35.860413 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8739274
• LogD (pH = 7.4): 4.5929737

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false